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<p>Organic crystalline materials with highly delocalised electron clouds can produce nonlinear optical effects in optoelectronic devices. The present study examines the suitability of trans-3-hydroxycinnamic acid (abbreviated as T3HC), exhibiting a D–<i>π</i>–A configuration, for nonlinear optical (NLO) applications through combined experimental and theoretical investigations. A single crystal of T3HC with a monoclinic crystal system and centrosymmetric <i>P2</i><sub><i>1</i></sub><i>/n</i> space group was obtained by solution crystallisation, and the structure was refined using single-crystal X-ray diffraction (SC-XRD). To unveil the NLO effects originating from vibrational transitions, the Fourier transform infrared (FT-IR) spectrum of T3HC was recorded. Moreover, density functional theory (DFT) calculations were performed to gain further insight into the vibrational NLO parameters. DFT calculations, combined with Hirshfeld surface analysis and its 2D fingerprint plots, along with natural bond orbital (NBO) analysis, were employed to investigate the charge distribution and intramolecular interactions within the molecules. The UV–Vis absorption spectrum of T3HC showed a wider optical transparency window over the range of 400–1400&#xa0;nm with an optical bandgap of 3.3&#xa0;eV, which is essential for obtaining NLO effects in this region. Since the nonlinear optical properties of a medium are strongly influenced by the wavelength of the incident light, the static and wavelength-dependent nonlinear optical parameters of T3HC at different wavelengths were predicted. The nonlinear refractive index (<i>n</i><sub>2</sub>) obtained for different wavelengths was analysed to understand the self-focusing/defocusing effects of T3HC for nonlinear optical applications. From the Z-scan analysis, the three-photon absorption coefficient and nonlinear refraction of T3HC were found to be 8.20 × 10⁻<sup>18</sup> cm<sup>3</sup>.W⁻<sup>2</sup> and 2.46 × 10⁻<sup>16</sup> cm<sup>2</sup>.W⁻<sup>1</sup> from the open-aperture and close-aperture curves, respectively. The minimum limiting threshold value for T3HC was found to be 7.66&#xa0;mJ/cm<sup>2</sup>, indicating its suitability for optical limiting applications in low-powered lasers.</p>

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Growth and characterisation of Trans-3-hydroxycinnamic acid single crystal with D–π–A configuration for optical limiting application

  • 期刊论文

  • 发表日期：

    2026年4月8日

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  • S. Sai Suruthi,
  • J. Roshni,
  • V. Goguladharshini,
  • K. C. Lalithambika,
  • Vinay Parol,
  • Shivaraj R. Maidur,
  • V. Vadhana Sharon,
  • T. Karthick

摘要

Organic crystalline materials with highly delocalised electron clouds can produce nonlinear optical effects in optoelectronic devices. The present study examines the suitability of trans-3-hydroxycinnamic acid (abbreviated as T3HC), exhibiting a D–π–A configuration, for nonlinear optical (NLO) applications through combined experimental and theoretical investigations. A single crystal of T3HC with a monoclinic crystal system and centrosymmetric P21/n space group was obtained by solution crystallisation, and the structure was refined using single-crystal X-ray diffraction (SC-XRD). To unveil the NLO effects originating from vibrational transitions, the Fourier transform infrared (FT-IR) spectrum of T3HC was recorded. Moreover, density functional theory (DFT) calculations were performed to gain further insight into the vibrational NLO parameters. DFT calculations, combined with Hirshfeld surface analysis and its 2D fingerprint plots, along with natural bond orbital (NBO) analysis, were employed to investigate the charge distribution and intramolecular interactions within the molecules. The UV–Vis absorption spectrum of T3HC showed a wider optical transparency window over the range of 400–1400 nm with an optical bandgap of 3.3 eV, which is essential for obtaining NLO effects in this region. Since the nonlinear optical properties of a medium are strongly influenced by the wavelength of the incident light, the static and wavelength-dependent nonlinear optical parameters of T3HC at different wavelengths were predicted. The nonlinear refractive index (n2) obtained for different wavelengths was analysed to understand the self-focusing/defocusing effects of T3HC for nonlinear optical applications. From the Z-scan analysis, the three-photon absorption coefficient and nonlinear refraction of T3HC were found to be 8.20 × 10⁻18 cm3.W⁻2 and 2.46 × 10⁻16 cm2.W⁻1 from the open-aperture and close-aperture curves, respectively. The minimum limiting threshold value for T3HC was found to be 7.66 mJ/cm2, indicating its suitability for optical limiting applications in low-powered lasers.